Evaluation of the Boys function using analytical relations

Guseinov I. I., Mamedov B. A.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.40, no.2, pp.179-183, 2006 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 40 Issue: 2
  • Publication Date: 2006
  • Doi Number: 10.1007/s10910-005-9023-3
  • Journal Name: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.179-183
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

The analytical relations for Boys function F-m (x) are presented. These relations are useful in the fast and more accurate calculations of multicenter molecular integrals over Gaussian type orbitals (GTOs). The formulas obtained are numerically stable for all values of m and x.